(4aR,6R,8aR)-2-(2,2-difluoroethenyl)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C21H34F2 — CID 20807965

IUPAC(4aR,6R,8aR)-2-(2,2-difluoroethenyl)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCC1CCC([C@@H]2CC[C@@H]3CC(C=C(F)F)CC[C@@H]3C2)CC1
InChIInChI=1S/C21H34F2/c1-2-3-15-4-7-17(8-5-15)19-11-10-18-12-16(13-21(22)23)6-9-20(18)14-19/h13,15-20H,2-12,14H2,1H3/t15?,16?,17?,18-,19-,20-/m1/s1
InChIKeyJDVXMJLQWGMTBF-XWGZDTEXSA-N
MW324.50 g/mol
LogP7.21
Rot. Bonds4

About (4aR,6R,8aR)-2-(2,2-difluoroethenyl)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(4aR,6R,8aR)-2-(2,2-difluoroethenyl)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20807965) has the molecular formula C21H34F2 and a molecular weight of 324.50 g/mol. Its IUPAC name is (4aR,6R,8aR)-2-(2,2-difluoroethenyl)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name(4aR,6R,8aR)-2-(2,2-difluoroethenyl)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID20807965
Molecular FormulaC21H34F2
Molecular Weight324.50 g/mol
Exact Mass324.26
IUPAC Name(4aR,6R,8aR)-2-(2,2-difluoroethenyl)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCC1CCC([C@@H]2CC[C@@H]3CC(C=C(F)F)CC[C@@H]3C2)CC1
InChIInChI=1S/C21H34F2/c1-2-3-15-4-7-17(8-5-15)19-11-10-18-12-16(13-21(22)23)6-9-20(18)14-19/h13,15-20H,2-12,14H2,1H3/t15?,16?,17?,18-,19-,20-/m1/s1
InChIKeyJDVXMJLQWGMTBF-XWGZDTEXSA-N
XLogP7.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.50
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (4aR,6R,8aR)-2-(2,2-difluoroethenyl)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aR)-2-(2,2-difluoroethenyl)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of (4aR,6R,8aR)-2-(2,2-difluoroethenyl)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20807965) is (4aR,6R,8aR)-2-(2,2-difluoroethenyl)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for (4aR,6R,8aR)-2-(2,2-difluoroethenyl)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for (4aR,6R,8aR)-2-(2,2-difluoroethenyl)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCC1CCC([C@@H]2CC[C@@H]3CC(C=C(F)F)CC[C@@H]3C2)CC1.
What is the InChIKey of (4aR,6R,8aR)-2-(2,2-difluoroethenyl)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is JDVXMJLQWGMTBF-XWGZDTEXSA-N. The full InChI is InChI=1S/C21H34F2/c1-2-3-15-4-7-17(8-5-15)19-11-10-18-12-16(13-21(22)23)6-9-20(18)14-19/h13,15-20H,2-12,14H2,1H3/t15?,16?,17?,18-,19-,20-/m1/s1.
What are the key properties of (4aR,6R,8aR)-2-(2,2-difluoroethenyl)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
(4aR,6R,8aR)-2-(2,2-difluoroethenyl)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 324.50 g/mol, XLogP of 7.21, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aR)-2-(2,2-difluoroethenyl)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20807965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).